[3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate

C24H25N7O3 — CID 122635629

IUPAC[3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate
SMILESCO[C@@H](C)c1nnnn1-c1cc(OC(=O)NCc2cnc(C)cn2)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C24H25N7O3/c1-15-5-7-18(8-6-15)19-9-21(31-23(17(3)33-4)28-29-30-31)11-22(10-19)34-24(32)27-14-20-13-25-16(2)12-26-20/h5-13,17H,14H2,1-4H3,(H,27,32)/t17-/m0/s1
InChIKeyIASXLGYBPARBOX-KRWDZBQOSA-N
MW459.51 g/mol
LogP3.73
Rot. Bonds7

About [3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate

[3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate (PubChem CID 122635629) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is [3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate
PubChem CID122635629
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name[3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate
SMILESCO[C@@H](C)c1nnnn1-c1cc(OC(=O)NCc2cnc(C)cn2)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C24H25N7O3/c1-15-5-7-18(8-6-15)19-9-21(31-23(17(3)33-4)28-29-30-31)11-22(10-19)34-24(32)27-14-20-13-25-16(2)12-26-20/h5-13,17H,14H2,1-4H3,(H,27,32)/t17-/m0/s1
InChIKeyIASXLGYBPARBOX-KRWDZBQOSA-N
XLogP3.73
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate?
The IUPAC name of [3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate (CID 122635629) is [3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate.
What is the SMILES notation for [3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate?
The canonical SMILES for [3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate is CO[C@@H](C)c1nnnn1-c1cc(OC(=O)NCc2cnc(C)cn2)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of [3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate?
The InChIKey is IASXLGYBPARBOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-15-5-7-18(8-6-15)19-9-21(31-23(17(3)33-4)28-29-30-31)11-22(10-19)34-24(32)27-14-20-13-25-16(2)12-26-20/h5-13,17H,14H2,1-4H3,(H,27,32)/t17-/m0/s1.
What are the key properties of [3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate?
[3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate has a molecular weight of 459.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(1S)-1-methoxyethyl]tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-[(5-methylpyrazin-2-yl)methyl]carbamate is sourced from PubChem (CID 122635629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).